#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005455
loop_
_publ_author_name
'Clegg, W.'
'Scott, A. J.'
'Dai, C.'
'Lesley, G.'
'Marder, T. B.'
'Norman, N. C.'
'Farrugia, L. J.'
_publ_section_title
(μ₂-Pinacolato-O,O')-bis(pinacolato-O,O')diboron
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2545
_journal_page_last               2547
_journal_paper_doi               10.1107/S0108270196008177
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H36 B2 O6'
_chemical_formula_weight         370.09
_chemical_name_systematic
;
 (μ₂-pinacolato-O,O')-bis(pinacolato-O,O')-diboron
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6038(11)
_cell_length_b                   10.4252(11)
_cell_length_c                   10.8255(12)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.19
_cell_volume                     1050.0(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6359
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0124(15)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0265P)²+0.5007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          2048
_reflns_number_total             2417
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1397.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
B1 1 0.2305(2) 0.29306(15) 0.1218(2) 0.0222(3) Uani d . B
O1 1 0.16843(10) 0.17695(9) 0.11710(11) 0.0269(2) Uani d . O
O2 1 0.37523(10) 0.28542(9) 0.16571(11) 0.0282(3) Uani d . O
C1 1 0.27523(14) 0.07899(13) 0.13726(15) 0.0250(3) Uani d . C
C2 1 0.2402(2) 0.0331(2) -0.0090(2) 0.0442(4) Uani d . C
H2A 1 0.3066(10) -0.0357(9) -0.0011(2) 0.066 Uiso calc R H
H2B 1 0.2500(14) 0.1047(4) -0.0625(5) 0.066 Uiso calc R H
H2C 1 0.1413(5) 0.0007(12) -0.0578(6) 0.066 Uiso calc R H
C3 1 0.2606(2) -0.0302(2) 0.2216(2) 0.0442(4) Uani d . C
H3A 1 0.3384(9) -0.0921(7) 0.2449(12) 0.066 Uiso calc R H
H3B 1 0.1678(7) -0.0728(8) 0.1660(6) 0.066 Uiso calc R H
H3C 1 0.2663(15) 0.0036(2) 0.3086(7) 0.066 Uiso calc R H
C4 1 0.41931(14) 0.15429(13) 0.21466(15) 0.0245(3) Uani d . C
C5 1 0.5331(2) 0.1133(2) 0.1762(2) 0.0368(4) Uani d . C
H5A 1 0.5578(10) 0.0231(4) 0.2017(12) 0.055 Uiso calc R H
H5B 1 0.6191(5) 0.1665(8) 0.2273(10) 0.055 Uiso calc R H
H5C 1 0.4960(5) 0.1239(11) 0.0746(3) 0.055 Uiso calc R H
C6 1 0.4824(2) 0.1558(2) 0.3736(2) 0.0429(4) Uani d . C
H6A 1 0.5198(13) 0.0704(4) 0.4114(2) 0.064 Uiso calc R H
H6B 1 0.4075(4) 0.1792(13) 0.3979(2) 0.064 Uiso calc R H
H6C 1 0.5606(10) 0.2186(9) 0.4143(2) 0.064 Uiso calc R H
O3 1 0.16445(9) 0.40863(9) 0.08914(10) 0.0236(2) Uani d . O
C7 1 0.01009(13) 0.42569(12) 0.00416(14) 0.0199(3) Uani d . C
C8 1 -0.06864(15) 0.36220(14) 0.0744(2) 0.0260(3) Uani d . C
H8A 1 -0.0629(10) 0.26876(14) 0.0685(10) 0.039 Uiso calc R H
H8B 1 -0.1697(3) 0.3888(8) 0.0263(7) 0.039 Uiso calc R H
H8C 1 -0.0240(7) 0.3882(8) 0.1734(3) 0.039 Uiso calc R H
C9 1 -0.03698(15) 0.36709(14) -0.14068(14) 0.0259(3) Uani d . C
H9A 1 -0.1365(4) 0.3921(8) -0.2050(3) 0.039 Uiso calc R H
H9B 1 -0.0305(11) 0.27341(14) -0.1327(2) 0.039 Uiso calc R H
H9C 1 0.0258(7) 0.3982(8) -0.1774(5) 0.039 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 B1 O1 . 126.79(12) yes
O3 B1 O2 . 119.65(13) yes
O1 B1 O2 . 113.56(12) yes
B1 O1 C1 . 106.75(10) yes
B1 O2 C4 . 106.85(11) yes
O1 C1 C3 . 108.64(12) ?
O1 C1 C2 . 106.25(12) ?
C3 C1 C2 . 110.33(14) ?
O1 C1 C4 . 102.59(10) yes
C3 C1 C4 . 114.37(12) ?
C2 C1 C4 . 113.93(13) ?
O2 C4 C5 . 108.83(12) ?
O2 C4 C6 . 106.99(12) ?
C5 C4 C6 . 109.81(13) ?
O2 C4 C1 . 102.49(10) yes
C5 C4 C1 . 114.54(13) ?
C6 C4 C1 . 113.57(13) ?
B1 O3 C7 . 124.01(10) yes
O3 C7 C8 . 110.56(11) ?
O3 C7 C9 . 108.37(11) ?
C8 C7 C9 . 110.56(11) ?
O3 C7 C7 3_565 103.86(12) yes
C8 C7 C7 3_565 111.54(14) ?
C9 C7 C7 3_565 111.71(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O3 . 1.353(2) yes
B1 O1 . 1.367(2) yes
B1 O2 . 1.373(2) yes
O1 C1 . 1.461(2) yes
O2 C4 . 1.460(2) yes
C1 C3 . 1.513(2) ?
C1 C2 . 1.520(2) ?
C1 C4 . 1.557(2) yes
C4 C5 . 1.514(2) ?
C4 C6 . 1.518(2) ?
O3 C7 . 1.4532(15) yes
C7 C8 . 1.524(2) ?
C7 C9 . 1.526(2) ?
C7 C7 3_565 1.561(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
O3 B1 O1 C1 . . 170.32(14)
O2 B1 O1 C1 . . -10.05(16)
O3 B1 O2 C4 . . 170.84(12)
O1 B1 O2 C4 . . -8.82(16)
B1 O1 C1 C3 . . 144.46(13)
B1 O1 C1 C2 . . -96.84(14)
B1 O1 C1 C4 . . 23.03(14)
B1 O2 C4 C5 . . 143.98(13)
B1 O2 C4 C6 . . -97.43(14)
B1 O2 C4 C1 . . 22.31(14)
O1 C1 C4 O2 . . -27.39(13)
C3 C1 C4 O2 . . -144.81(13)
C2 C1 C4 O2 . . 86.99(14)
O1 C1 C4 C5 . . -145.06(12)
C3 C1 C4 C5 . . 97.52(16)
C2 C1 C4 C5 . . -30.68(17)
O1 C1 C4 C6 . . 87.65(14)
C3 C1 C4 C6 . . -29.77(17)
C2 C1 C4 C6 . . -157.97(14)
O1 B1 O3 C7 . . -19.4(2)
O2 B1 O3 C7 . . 161.02(12)
B1 O3 C7 C8 . . 61.14(16)
B1 O3 C7 C9 . . -60.18(16)
B1 O3 C7 C7 . 3_565 -179.09(13)
O3 C7 C7 O3 3_565 3_565 180.0
